2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine

C24H32N4O2 — CID 111559062

IUPAC2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NCCc1ccccc1OC
InChIInChI=1S/C24H32N4O2/c1-3-25-24(27-16-14-19-9-6-7-12-22(19)30-2)26-15-8-13-23(29)28-17-20-10-4-5-11-21(20)18-28/h4-7,9-12H,3,8,13-18H2,1-2H3,(H2,25,26,27)
InChIKeyVTTAMJWDIJWUQR-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.12
Rot. Bonds9

About 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine (PubChem CID 111559062) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
PubChem CID111559062
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NCCc1ccccc1OC
InChIInChI=1S/C24H32N4O2/c1-3-25-24(27-16-14-19-9-6-7-12-22(19)30-2)26-15-8-13-23(29)28-17-20-10-4-5-11-21(20)18-28/h4-7,9-12H,3,8,13-18H2,1-2H3,(H2,25,26,27)
InChIKeyVTTAMJWDIJWUQR-UHFFFAOYSA-N
XLogP3.12
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111559073
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111558994
ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111340530
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111558829
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111558838
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111558906
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111558765
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-propylguanidine
CID 111558665
tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111558810
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111827994
1-[2-(cyclohexen-1-yl)ethyl]-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide
CID 111559121
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136920422

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine (CID 111559062) is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NCCc1ccccc1OC.
What is the InChIKey of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The InChIKey is VTTAMJWDIJWUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-3-25-24(27-16-14-19-9-6-7-12-22(19)30-2)26-15-8-13-23(29)28-17-20-10-4-5-11-21(20)18-28/h4-7,9-12H,3,8,13-18H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine?
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine has a molecular weight of 408.55 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111559062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).